Crystallography Open Database

Information card for entry 1506006

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Structure parameters

Formula	C20 H26 Cl F
Calculated formula	C20 H26 Cl F
SMILES	c1(cc(F)cc2c(Cl)cccc12)CCCCCCCCCC
Title of publication	Site-specific preparation of 3-fluoro-1-substituted-naphthalenes via a novel base-catalyzed cyclization reaction from (E)-monofluoroenynes.
Authors of publication	Xu, Jianjun; Wang, Yi; Burton, Donald J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2555 - 2558
a	9.775 ± 0.0011 Å
b	11.6681 ± 0.0017 Å
c	16.514 ± 0.003 Å
α	76.168 ± 0.01°
β	83.721 ± 0.01°
γ	74.411 ± 0.01°
Cell volume	1759.6 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506006.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506006.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506006.cif
47922	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506006 via cif-deposit CGI script.	1506006.cif